Hydrogen adsorption trends on two metal-doped Ni2P surfaces for optimal catalyst design.

  title={Hydrogen adsorption trends on two metal-doped Ni2P surfaces for optimal catalyst design.},
  author={Lauri J. Partanen and Simone Alberti and Kari Laasonen},
  journal={Physical chemistry chemical physics : PCCP},
In this study, we looked at the hydrogen evolution reaction on the doubly doped Ni3P2 terminated Ni2P surface. Two Ni atoms in the first three layers of the Ni2P surface model were exchanged with two transition metal atoms. We limited our investigation to combinations of Al, Co, and Fe based on their individual effectiveness as Ni2P dopants in our previous computational studies. The DFT calculated hydrogen adsorption free energy was employed as a predictor of the materials' catalytic HER… 
1 Citations

Computational screening of transition metal-doped CdS for photocatalytic hydrogen production

A novel computational screening study of single transition metal (TM), TM-doped, and dual TMs-doped on CdS (110) surfaces via DFT calculations is presented, focusing on their stability and catalytic



Hydrogen adsorption trends on various metal-doped Ni2P surfaces for optimal catalyst design.

The results indicate that doping can substantially improve the catalytic activity of the Ni3P2 terminated surface, and the most promising dopants are iron and cobalt, whereas copper is less likely to function well as a doping element.

Hydrogen adsorption trends on Al-doped Ni2P surfaces for optimal catalyst design.

A density functional theory analysis of Al-doped Ni2P surfaces is presented to identify structural motifs that could contribute to the improved behavior of the catalyst, and the Ni-Ni bridge and the P-top sites are the optimal ones in terms of hydrogen bonding energies.

Widely available active sites on Ni2P for electrochemical hydrogen evolution--insights from first principles calculations.

Using Density Functional Theory (DFT) calculations, it is shown that several widely available low index crystal facets on Ni2P have better properties for a high catalytic activity.

Design and Synthesis of Highly Active Al–Ni–P Foam Electrode for Hydrogen Evolution Reaction

An effective method to boost the electrocatalytic activity of nickel phosphides in H2 evolution reaction is reported. The method took advantage of density functional theory calculations that allowed

Experimental and Theoretical Assessment of Ni‐Based Binary Compounds for the Hydrogen Evolution Reaction

Metallic binary compounds have emerged in recent years as highly active and stable electrocatalysts toward the hydrogen evolution reaction. In this work, the origin of their high activity from a

A Mn-doped Ni2P nanosheet array: an efficient and durable hydrogen evolution reaction electrocatalyst in alkaline media.

A Mn-doped Ni2P nanosheet array on nickel foam (Mn-Ni2P/NF) is reported as a high-efficiency electrocatalyst for the HER in alkaline solutions and offers a promising catalyst material for water-splitting devices for large-scale production of hydrogen fuels.

Flexible vanadium-doped Ni2P nanosheet arrays grown on carbon cloth for an efficient hydrogen evolution reaction.

By combining hydrothermal and low temperature phosphidation methods, V-doped Ni2P nanosheet arrays grown on carbon cloth were successfully prepared for the HER and it is found that the prepared V-Ni2P NSAs/CC exhibits preeminent performance for the Her.

Active Role of Phosphorus in the Hydrogen Evolving Activity of Nickel Phosphide (0001) Surfaces

Optimizing catalysts for the hydrogen evolution reaction (HER) is a critical step toward the efficient production of H2(g) fuel from water. It has been demonstrated experimentally that